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Ferro- to antiferromagnetic crossover angle in diphenoxido- and carboxylato-bridged trinuclear Ni(II)2-Mn(II) complexes: experimental observations and theoretical rationalization Seth, Piya Figuerola i Silvestre, Albert Jover Modrego, Jesús Ruiz Sabín, Eliseo Ghosh, Ashutosh Propietats magnètiques Oxigen Metalls de transició Lligands Magnetic properties Oxygen Transition metals Ligands Three new trinuclear heterometallic NiII-MnII complexes have been synthesized using [NiL] metalloligand where H2L = N,N′- bis(salicylidene)-1,3-propanediamine. The complexes [(NiL)4Mn2(OCn)4(CH3OH)4]·2CH3OH (1), [(NiL)4Mn2(OPh)4(CH3OH)2]·H2O (2) and [(NiL)4Mn(OSal)2(CH3OH)2] (3) (where OCn = cinnamate, OPh = phenylacetate, OSal= salicylate) have been structurally characterized. In all three complexes, in addition to the double phenoxido bridge, the two terminal NiII atoms are linked to the central MnII by means of syn-syn bridging carboxylate, giving rise to a linear structure. Complexes 1 and 2 with Ni-O-Mn angle of 97.24 and 96.43° respectively exhibit ferromagnetic interactions ( JNi-Mn = +1.38 and +0.50 cm-1 respectively) whereas 3 is antiferromagnetic (JNi-Mn= -0.24 cm-1) having Ni-O-Mn angle of 98.51°. DFT calculations indicate that there is a clear magneto-structural correlation between Ni-O-Mn angle and JNi-Mn values which is in agreement with the experimental results. 2020-04-03T10:46:26Z 2020-04-03T10:46:26Z 2014-09-02 2020-04-03T10:46:27Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1021/ic501425x Inorganic Chemistry, 2014, vol. 53, num. 17, p. 9296-9305 https://doi.org/10.1021/ic501425x (c) American Chemical Society , 2014 info:eu-repo/semantics/openAccess American Chemical Society Articles publicats en revistes (Química Inorgànica i Orgànica)